============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 8 0.840 -2.851 0.760 -0.826 -99.200 -91.000 TRP 31 1.040 -9.282 0.933 -5.414 -99.200 -91.000 TRP6 31 1.020 -7.654 -0.361 -4.219 -99.200 -91.000 HIS 42 0.900 -14.620 4.693 -9.212 -99.200 -91.000 HIS 45 0.900 -13.673 -2.604 2.399 -99.200 -91.000 PHE 51 1.000 -4.216 -11.549 -7.921 -99.200 -91.000 TYR 59 0.840 5.281 -2.812 -8.093 -99.200 -91.000 TYR 60 0.840 -4.477 -3.796 -8.263 -99.200 -91.000 TYR 63 0.840 -2.742 7.257 -6.906 -99.200 -91.000 TYR 72 0.840 2.287 3.876 -7.197 -99.200 -91.000 TYR 74 0.840 5.783 -6.501 -6.832 -99.200 -91.000 TYR 161 0.840 9.488 -1.429 1.751 -99.200 -91.000 PHE 170 1.000 6.037 6.521 -5.466 -99.200 -91.000 TYR 175 0.840 -0.072 -8.508 1.958 -99.200 -91.000 TYR 176 0.840 7.504 -9.959 -2.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xmwA2 ASP 1 HA 0.00 -0.01 0.17 -0.75 4.63 4.04 1xmwA2 ASP 1 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1xmwA2 ASP 1 HB3 0.00 -0.00 -0.02 -0.04 2.70 2.64 1xmwA2 ASP 2 H 0.00 0.22 0.02 -0.55 8.40 8.09 1xmwA2 ASP 2 HA 0.00 0.05 0.44 -0.75 4.63 4.37 1xmwA2 ASP 2 HB2 0.00 -0.01 0.12 -0.04 2.71 2.79 1xmwA2 ASP 2 HB3 0.00 0.01 0.22 -0.04 2.70 2.89 1xmwA2 ALA 3 H 0.00 0.64 0.08 -0.55 8.40 8.57 1xmwA2 ALA 3 HA 0.01 0.09 0.87 -0.75 4.34 4.56 1xmwA2 ALA 3 HB3 0.01 0.03 -0.08 -0.04 1.41 1.32 1xmwA2 GLU 4 H 0.01 0.10 0.07 -0.55 8.60 8.24 1xmwA2 GLU 4 HA -0.00 0.11 0.49 -0.75 4.29 4.14 1xmwA2 GLU 4 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 1xmwA2 GLU 4 HB3 0.00 -0.15 0.09 -0.04 1.99 1.89 1xmwA2 GLU 4 HG2 0.00 0.01 0.01 -0.04 2.34 2.32 1xmwA2 GLU 4 HG3 0.00 0.00 -0.10 -0.04 2.34 2.20 1xmwA2 ASN 5 H -0.01 0.04 0.16 -0.55 8.53 8.17 1xmwA2 ASN 5 HA -0.03 0.19 0.57 -0.75 4.76 4.75 1xmwA2 ASN 5 HB2 -0.04 -0.02 0.10 -0.04 2.88 2.88 1xmwA2 ASN 5 HB3 -0.02 0.12 -0.41 -0.04 2.79 2.45 1xmwA2 ASN 5 HD21 -0.03 0.02 -0.11 -0.04 7.03 6.86 1xmwA2 ASN 5 HD22 -0.05 -0.06 -0.06 -0.04 7.74 7.54 1xmwA2 ILE 6 H -0.01 -0.00 0.10 -0.55 8.25 7.79 1xmwA2 ILE 6 HA -0.03 0.26 0.70 -0.75 4.18 4.36 1xmwA2 ILE 6 HB -0.01 0.04 0.18 -0.04 1.89 2.06 1xmwA2 ILE 6 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.45 1xmwA2 ILE 6 HG13 0.00 0.01 -0.15 -0.04 1.21 1.04 1xmwA2 ILE 6 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1xmwA2 ILE 6 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 1xmwA2 GLU 7 H -0.01 0.17 -0.54 -0.55 8.60 7.67 1xmwA2 GLU 7 HA 0.12 0.12 0.61 -0.75 4.29 4.38 1xmwA2 GLU 7 HB2 0.09 0.02 -0.06 -0.04 2.09 2.10 1xmwA2 GLU 7 HB3 0.04 0.04 -0.31 -0.04 1.99 1.71 1xmwA2 GLU 7 HG2 0.04 0.03 -0.26 -0.04 2.34 2.10 1xmwA2 GLU 7 HG3 0.05 0.07 -0.25 -0.04 2.34 2.17 1xmwA2 TYR 8 H 0.39 0.07 0.02 -0.55 8.29 8.23 1xmwA2 TYR 8 HA -0.00 0.31 0.47 -0.75 4.56 4.58 1xmwA2 TYR 8 HB2 0.06 -0.07 0.02 -0.04 3.06 3.03 1xmwA2 TYR 8 HB3 0.06 0.04 -0.19 -0.04 2.98 2.84 1xmwA2 TYR 8 HD2 0.04 -0.08 -0.12 -0.04 7.15 6.95 1xmwA2 TYR 8 HE2 -0.27 -0.06 -0.09 -0.04 6.85 6.39 1xmwA2 LYS 9 H 0.01 0.34 0.24 -0.55 8.42 8.47 1xmwA2 LYS 9 HA 0.12 0.16 0.75 -0.75 4.32 4.59 1xmwA2 LYS 9 HB2 0.01 -0.04 -0.03 -0.04 1.87 1.77 1xmwA2 LYS 9 HB3 0.04 0.02 0.03 -0.04 1.79 1.85 1xmwA2 LYS 9 HG2 0.01 0.07 -0.18 -0.04 1.46 1.33 1xmwA2 LYS 9 HG3 -0.04 0.10 0.16 -0.04 1.46 1.63 1xmwA2 LYS 9 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.54 1xmwA2 LYS 9 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.60 1xmwA2 LYS 9 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 1xmwA2 LYS 9 HE3 -0.05 0.08 -0.01 -0.04 2.99 2.96 1xmwA2 VAL 10 H 0.07 0.20 0.13 -0.55 8.24 8.09 1xmwA2 VAL 10 HA -0.16 0.21 0.88 -0.75 4.13 4.32 1xmwA2 VAL 10 HB -0.52 0.01 0.02 -0.04 2.12 1.58 1xmwA2 VAL 10 HG13 -0.52 -0.02 -0.19 -0.04 0.97 0.20 1xmwA2 VAL 10 HG23 -0.64 0.04 -0.36 -0.04 0.95 -0.05 1xmwA2 SER 11 H -0.13 0.34 -0.01 -0.55 8.46 8.11 1xmwA2 SER 11 HA -0.04 0.14 0.71 -0.75 4.49 4.55 1xmwA2 SER 11 HB2 -0.01 0.00 -0.33 -0.04 3.95 3.56 1xmwA2 SER 11 HB3 -0.03 -0.05 0.14 -0.04 3.93 3.95 1xmwA2 ILE 12 H -0.09 0.18 0.04 -0.55 8.25 7.83 1xmwA2 ILE 12 HA -0.12 0.11 0.77 -0.75 4.18 4.18 1xmwA2 ILE 12 HB -0.10 -0.03 0.11 -0.04 1.89 1.83 1xmwA2 ILE 12 HG12 -0.32 0.06 -0.08 -0.04 1.49 1.11 1xmwA2 ILE 12 HG13 -0.24 -0.19 -0.12 -0.04 1.21 0.62 1xmwA2 ILE 12 HG23 -0.10 -0.04 -0.18 -0.04 0.93 0.57 1xmwA2 ILE 12 HD13 -0.24 0.00 -0.11 -0.04 0.88 0.50 1xmwA2 SER 13 H -0.06 0.27 0.04 -0.55 8.46 8.16 1xmwA2 SER 13 HA -0.03 0.18 0.87 -0.75 4.49 4.76 1xmwA2 SER 13 HB2 -0.03 0.01 0.02 -0.04 3.95 3.90 1xmwA2 SER 13 HB3 -0.03 0.07 -0.14 -0.04 3.93 3.78 1xmwA2 GLY 14 H -0.02 0.22 0.05 -0.55 8.43 8.14 1xmwA2 GLY 14 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 1xmwA2 GLY 14 HA3 -0.01 0.03 0.53 -0.51 4.01 4.05 1xmwA2 THR 15 H -0.00 0.17 0.21 -0.55 8.28 8.11 1xmwA2 THR 15 HA 0.04 0.24 0.79 -0.75 4.39 4.69 1xmwA2 THR 15 HB 0.02 -0.08 0.18 -0.04 4.32 4.41 1xmwA2 THR 15 HG23 0.06 0.01 0.07 -0.04 1.22 1.33 1xmwA2 SER 16 H -0.03 0.24 -0.46 -0.55 8.46 7.66 1xmwA2 SER 16 HA -0.01 0.46 0.97 -0.75 4.49 5.16 1xmwA2 SER 16 HB2 -0.03 -0.04 -0.04 -0.04 3.95 3.80 1xmwA2 SER 16 HB3 -0.04 0.06 0.12 -0.04 3.93 4.03 1xmwA2 VAL 17 H -0.11 0.21 0.13 -0.55 8.24 7.92 1xmwA2 VAL 17 HA -0.22 0.11 0.77 -0.75 4.13 4.04 1xmwA2 VAL 17 HB -0.38 0.03 0.11 -0.04 2.12 1.84 1xmwA2 VAL 17 HG13 -0.50 -0.00 -0.18 -0.04 0.97 0.26 1xmwA2 VAL 17 HG23 -0.63 0.09 -0.46 -0.04 0.95 -0.09 1xmwA2 GLU 18 H -0.15 0.43 -0.04 -0.55 8.60 8.30 1xmwA2 GLU 18 HA -0.18 0.35 0.37 -0.75 4.29 4.08 1xmwA2 GLU 18 HB2 -0.08 -0.08 -0.11 -0.04 2.09 1.78 1xmwA2 GLU 18 HB3 -0.06 0.10 0.11 -0.04 1.99 2.10 1xmwA2 GLU 18 HG2 -0.02 -0.03 -0.45 -0.04 2.34 1.80 1xmwA2 GLU 18 HG3 -0.01 -0.02 -0.18 -0.04 2.34 2.09 1xmwA2 LEU 19 H -0.25 0.43 0.16 -0.55 8.37 8.17 1xmwA2 LEU 19 HA -0.05 0.37 1.00 -0.75 4.35 4.91 1xmwA2 LEU 19 HB2 0.23 -0.03 -0.03 -0.04 1.64 1.77 1xmwA2 LEU 19 HB3 0.11 0.06 -0.03 -0.04 1.64 1.73 1xmwA2 LEU 19 HG -0.33 0.22 0.02 -0.04 1.64 1.51 1xmwA2 LEU 19 HD13 -0.22 0.00 -0.10 -0.04 0.93 0.57 1xmwA2 LEU 19 HD23 -0.26 0.01 -0.49 -0.04 0.89 0.11 1xmwA2 THR 20 H 0.01 0.46 0.20 -0.55 8.28 8.40 1xmwA2 THR 20 HA -0.12 0.38 0.81 -0.75 4.39 4.71 1xmwA2 THR 20 HB -0.15 0.04 0.02 -0.04 4.32 4.19 1xmwA2 THR 20 HG23 -0.48 -0.01 -0.20 -0.04 1.22 0.50 1xmwA2 CYS 21 H 0.08 0.50 0.16 -0.55 8.50 8.69 1xmwA2 CYS 21 HA -1.31 0.03 0.33 -0.75 4.58 2.87 1xmwA2 CYS 21 HB2 -0.70 0.10 0.08 -0.04 2.97 2.40 1xmwA2 CYS 21 HB3 -0.47 -0.02 -0.04 -0.04 2.97 2.40 1xmwA2 PRO 22 HA -0.17 0.13 0.38 -0.51 4.44 4.27 1xmwA2 PRO 22 HB2 -0.10 0.00 0.19 -0.04 2.28 2.33 1xmwA2 PRO 22 HB3 -0.10 -0.06 -0.21 -0.04 2.02 1.61 1xmwA2 PRO 22 HG2 -0.15 0.02 -0.07 -0.04 2.03 1.78 1xmwA2 PRO 22 HG3 0.01 -0.08 -0.28 -0.04 2.03 1.65 1xmwA2 PRO 22 HD2 -1.19 0.06 0.04 -0.04 3.68 2.55 1xmwA2 PRO 22 HD3 -1.02 0.11 -0.18 -0.04 3.65 2.53 1xmwA2 LEU 23 H -0.21 0.69 -0.16 -0.55 8.37 8.15 1xmwA2 LEU 23 HA -0.10 0.10 0.52 -0.75 4.35 4.12 1xmwA2 LEU 23 HB2 -0.11 -0.06 0.04 -0.04 1.64 1.47 1xmwA2 LEU 23 HB3 -0.19 0.03 -0.50 -0.04 1.64 0.94 1xmwA2 LEU 23 HG -0.20 0.19 -0.28 -0.04 1.64 1.30 1xmwA2 LEU 23 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1xmwA2 LEU 23 HD23 -0.37 -0.02 -0.27 -0.04 0.89 0.19 1xmwA2 ASP 24 H -0.10 0.10 0.08 -0.55 8.40 7.93 1xmwA2 ASP 24 HA -0.05 -0.01 0.34 -0.75 4.63 4.16 1xmwA2 ASP 24 HB2 -0.03 -0.02 -0.14 -0.04 2.71 2.48 1xmwA2 ASP 24 HB3 -0.03 0.25 -0.25 -0.04 2.70 2.63 1xmwA2 SER 25 H 0.01 0.09 0.15 -0.55 8.46 8.16 1xmwA2 SER 25 HA 0.05 0.07 0.61 -0.75 4.49 4.46 1xmwA2 SER 25 HB2 0.08 0.03 0.07 -0.04 3.95 4.09 1xmwA2 SER 25 HB3 0.08 -0.06 0.14 -0.04 3.93 4.06 1xmwA2 ASP 26 H 0.06 0.26 0.13 -0.55 8.40 8.30 1xmwA2 ASP 26 HA 0.02 0.15 0.91 -0.75 4.63 4.96 1xmwA2 ASP 26 HB2 0.00 0.14 0.02 -0.04 2.71 2.83 1xmwA2 ASP 26 HB3 0.03 -0.09 -0.04 -0.04 2.70 2.55 1xmwA2 GLU 27 H 0.02 0.21 0.13 -0.55 8.60 8.41 1xmwA2 GLU 27 HA 0.04 0.05 0.35 -0.75 4.29 3.98 1xmwA2 GLU 27 HB2 0.01 -0.00 0.17 -0.04 2.09 2.22 1xmwA2 GLU 27 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 1xmwA2 GLU 27 HG2 0.01 0.02 0.13 -0.04 2.34 2.45 1xmwA2 GLU 27 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1xmwA2 ASN 28 H 0.01 -0.08 -0.72 -0.55 8.53 7.20 1xmwA2 ASN 28 HA -0.23 0.22 0.79 -0.75 4.76 4.78 1xmwA2 ASN 28 HB2 -0.02 -0.10 0.00 -0.04 2.88 2.72 1xmwA2 ASN 28 HB3 -0.03 0.01 0.17 -0.04 2.79 2.90 1xmwA2 ASN 28 HD21 -0.06 -0.17 -0.66 -0.04 7.03 6.10 1xmwA2 ASN 28 HD22 -0.08 -0.00 -0.10 -0.04 7.74 7.51 1xmwA2 LEU 29 H 0.13 0.94 -0.06 -0.55 8.37 8.84 1xmwA2 LEU 29 HA 0.05 -0.05 0.41 -0.75 4.35 4.00 1xmwA2 LEU 29 HB2 0.08 -0.26 0.20 -0.04 1.64 1.62 1xmwA2 LEU 29 HB3 0.23 0.17 0.06 -0.04 1.64 2.07 1xmwA2 LEU 29 HG -0.08 0.03 -0.44 -0.04 1.64 1.11 1xmwA2 LEU 29 HD13 -0.19 -0.01 -0.15 -0.04 0.93 0.53 1xmwA2 LEU 29 HD23 0.23 -0.01 -0.40 -0.04 0.89 0.68 1xmwA2 LYS 30 H 0.07 0.57 0.49 -0.55 8.42 9.00 1xmwA2 LYS 30 HA 0.27 0.14 0.76 -0.75 4.32 4.74 1xmwA2 LYS 30 HB2 0.15 0.02 0.17 -0.04 1.87 2.17 1xmwA2 LYS 30 HB3 0.14 -0.04 0.29 -0.04 1.79 2.13 1xmwA2 LYS 30 HG2 0.17 0.14 -0.03 -0.04 1.46 1.70 1xmwA2 LYS 30 HG3 0.18 -0.02 0.01 -0.04 1.46 1.58 1xmwA2 LYS 30 HD2 0.15 -0.04 -0.05 -0.04 1.69 1.71 1xmwA2 LYS 30 HD3 0.11 -0.05 -0.05 -0.04 1.68 1.65 1xmwA2 LYS 30 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 1xmwA2 LYS 30 HE3 0.09 0.05 -0.01 -0.04 2.99 3.07 1xmwA2 TRP 31 H 0.29 0.31 0.29 -0.55 7.97 8.31 1xmwA2 TRP 31 HA -0.00 0.06 0.81 -0.75 4.62 4.74 1xmwA2 TRP 31 HB2 -0.01 0.13 0.22 -0.04 3.23 3.52 1xmwA2 TRP 31 HB3 0.11 -0.03 0.10 -0.04 3.23 3.37 1xmwA2 TRP 31 HD1 -0.04 0.15 -0.03 -0.04 7.22 7.26 1xmwA2 TRP 31 HE1 -0.05 0.29 -0.10 -0.04 10.20 10.30 1xmwA2 TRP 31 HE3 0.33 0.03 0.01 -0.04 7.59 7.92 1xmwA2 TRP 31 HZ2 -0.15 0.22 0.07 -0.04 7.44 7.55 1xmwA2 TRP 31 HZ3 0.21 -0.03 -0.14 -0.04 7.13 7.13 1xmwA2 TRP 31 HH2 -0.04 -0.10 -0.24 -0.04 7.19 6.77 1xmwA2 GLU 32 H 0.41 0.30 0.37 -0.55 8.60 9.14 1xmwA2 GLU 32 HA 0.10 0.16 0.73 -0.75 4.29 4.52 1xmwA2 GLU 32 HB2 0.08 0.13 -0.31 -0.04 2.09 1.95 1xmwA2 GLU 32 HB3 0.01 -0.19 -0.08 -0.04 1.99 1.69 1xmwA2 GLU 32 HG2 0.14 -0.09 -0.22 -0.04 2.34 2.13 1xmwA2 GLU 32 HG3 0.08 0.01 -0.36 -0.04 2.34 2.03 1xmwA2 LYS 33 H -0.05 0.64 0.02 -0.55 8.42 8.48 1xmwA2 LYS 33 HA -0.96 0.23 1.02 -0.75 4.32 3.86 1xmwA2 LYS 33 HB2 -0.18 0.00 -0.11 -0.04 1.87 1.55 1xmwA2 LYS 33 HB3 -0.08 0.06 0.19 -0.04 1.79 1.92 1xmwA2 LYS 33 HG2 -0.21 0.06 -0.10 -0.04 1.46 1.16 1xmwA2 LYS 33 HG3 0.05 0.00 -0.00 -0.04 1.46 1.47 1xmwA2 LYS 33 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 1xmwA2 LYS 33 HD3 -0.02 -0.01 -0.07 -0.04 1.68 1.53 1xmwA2 LYS 33 HE2 0.11 0.01 -0.04 -0.04 2.99 3.02 1xmwA2 LYS 33 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 1xmwA2 ASN 34 H -0.18 0.54 0.16 -0.55 8.53 8.50 1xmwA2 ASN 34 HA 0.06 -0.05 0.37 -0.75 4.76 4.38 1xmwA2 ASN 34 HB2 -0.04 0.13 -0.48 -0.04 2.88 2.46 1xmwA2 ASN 34 HB3 0.01 -0.01 0.28 -0.04 2.79 3.02 1xmwA2 ASN 34 HD21 0.01 0.06 -0.03 -0.04 7.03 7.02 1xmwA2 ASN 34 HD22 0.02 0.24 -0.03 -0.04 7.74 7.93 1xmwA2 GLY 35 H 0.03 0.04 -0.51 -0.55 8.43 7.44 1xmwA2 GLY 35 HA2 0.08 -0.03 0.21 -0.51 4.01 3.76 1xmwA2 GLY 35 HA3 0.04 0.18 0.67 -0.51 4.01 4.39 1xmwA2 GLN 36 H -0.01 0.68 -0.49 -0.55 8.47 8.11 1xmwA2 GLN 36 HA 0.02 0.02 0.58 -0.75 4.36 4.23 1xmwA2 GLN 36 HB2 -0.00 0.07 0.12 -0.04 2.15 2.30 1xmwA2 GLN 36 HB3 -0.01 -0.04 0.22 -0.04 2.02 2.15 1xmwA2 GLN 36 HG2 0.02 -0.04 0.07 -0.04 2.40 2.40 1xmwA2 GLN 36 HG3 0.01 -0.04 0.03 -0.04 2.39 2.35 1xmwA2 GLN 36 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1xmwA2 GLN 36 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 1xmwA2 GLU 37 H 0.04 0.14 0.20 -0.55 8.60 8.43 1xmwA2 GLU 37 HA 0.09 0.08 0.41 -0.75 4.29 4.11 1xmwA2 GLU 37 HB2 0.08 0.03 0.02 -0.04 2.09 2.17 1xmwA2 GLU 37 HB3 0.05 0.01 0.12 -0.04 1.99 2.14 1xmwA2 GLU 37 HG2 0.04 -0.08 0.14 -0.04 2.34 2.40 1xmwA2 GLU 37 HG3 0.05 0.01 -0.14 -0.04 2.34 2.22 1xmwA2 LEU 38 H 0.12 0.44 0.16 -0.55 8.37 8.55 1xmwA2 LEU 38 HA 0.05 0.19 0.89 -0.75 4.35 4.73 1xmwA2 LEU 38 HB2 0.19 -0.02 0.12 -0.04 1.64 1.89 1xmwA2 LEU 38 HB3 0.05 0.04 0.09 -0.04 1.64 1.79 1xmwA2 LEU 38 HG 0.09 0.09 -0.44 -0.04 1.64 1.34 1xmwA2 LEU 38 HD13 0.26 -0.03 -0.25 -0.04 0.93 0.87 1xmwA2 LEU 38 HD23 0.06 0.02 -0.07 -0.04 0.89 0.85 1xmwA2 PRO 39 HA 0.21 0.13 0.45 -0.51 4.44 4.72 1xmwA2 PRO 39 HB2 0.11 -0.01 0.17 -0.04 2.28 2.51 1xmwA2 PRO 39 HB3 0.10 0.01 0.06 -0.04 2.02 2.15 1xmwA2 PRO 39 HG2 0.05 0.00 -0.03 -0.04 2.03 2.02 1xmwA2 PRO 39 HG3 0.06 0.02 0.00 -0.04 2.03 2.07 1xmwA2 PRO 39 HD2 0.04 0.09 0.12 -0.04 3.68 3.89 1xmwA2 PRO 39 HD3 0.06 0.27 -0.15 -0.04 3.65 3.78 1xmwA2 GLN 40 H -0.10 0.24 -0.82 -0.55 8.47 7.24 1xmwA2 GLN 40 HA 0.05 0.12 0.74 -0.75 4.36 4.51 1xmwA2 GLN 40 HB2 -0.03 0.01 -0.08 -0.04 2.15 2.02 1xmwA2 GLN 40 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1xmwA2 GLN 40 HG2 0.06 0.17 -0.12 -0.04 2.40 2.46 1xmwA2 GLN 40 HG3 0.03 -0.07 -0.51 -0.04 2.39 1.80 1xmwA2 GLN 40 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1xmwA2 GLN 40 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1xmwA2 LYS 41 H 0.00 0.09 0.10 -0.55 8.42 8.06 1xmwA2 LYS 41 HA -0.01 -0.05 0.39 -0.75 4.32 3.90 1xmwA2 LYS 41 HB2 -0.15 0.21 -0.27 -0.04 1.87 1.61 1xmwA2 LYS 41 HB3 -0.16 0.00 0.21 -0.04 1.79 1.80 1xmwA2 LYS 41 HG2 -0.04 -0.07 0.02 -0.04 1.46 1.33 1xmwA2 LYS 41 HG3 -0.08 0.05 -0.03 -0.04 1.46 1.35 1xmwA2 LYS 41 HD2 -0.09 0.03 0.07 -0.04 1.69 1.66 1xmwA2 LYS 41 HD3 -0.05 -0.02 0.09 -0.04 1.68 1.65 1xmwA2 LYS 41 HE2 -0.02 -0.02 0.05 -0.04 2.99 2.97 1xmwA2 LYS 41 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1xmwA2 HIS 42 H 0.19 0.04 -0.03 -0.55 8.41 8.05 1xmwA2 HIS 42 HA 0.24 0.41 0.66 -0.75 4.63 5.19 1xmwA2 HIS 42 HB2 0.07 -0.06 0.08 -0.04 3.26 3.31 1xmwA2 HIS 42 HB3 0.10 -0.11 0.04 -0.04 3.20 3.19 1xmwA2 HIS 42 HD2 0.05 -0.14 -0.13 -0.04 6.97 6.71 1xmwA2 HIS 42 HE1 0.08 -0.05 -0.08 -0.04 7.75 7.66 1xmwA2 ASP 43 H 0.10 0.21 -0.62 -0.55 8.40 7.54 1xmwA2 ASP 43 HA 0.15 0.08 0.70 -0.75 4.63 4.81 1xmwA2 ASP 43 HB2 0.05 0.13 0.01 -0.04 2.71 2.86 1xmwA2 ASP 43 HB3 0.14 -0.12 0.04 -0.04 2.70 2.71 1xmwA2 LYS 44 H 0.15 0.06 0.11 -0.55 8.42 8.18 1xmwA2 LYS 44 HA 0.15 0.13 0.30 -0.75 4.32 4.15 1xmwA2 LYS 44 HB2 -0.00 -0.03 -0.33 -0.04 1.87 1.47 1xmwA2 LYS 44 HB3 -0.11 -0.06 0.00 -0.04 1.79 1.59 1xmwA2 LYS 44 HG2 -0.39 -0.05 -0.21 -0.04 1.46 0.76 1xmwA2 LYS 44 HG3 -0.14 0.13 -0.04 -0.04 1.46 1.37 1xmwA2 LYS 44 HD2 -0.12 0.00 0.00 -0.04 1.69 1.53 1xmwA2 LYS 44 HD3 -0.07 -0.18 -0.17 -0.04 1.68 1.23 1xmwA2 LYS 44 HE2 -0.22 -0.02 -0.09 -0.04 2.99 2.62 1xmwA2 LYS 44 HE3 -0.19 0.06 -0.09 -0.04 2.99 2.73 1xmwA2 HIS 45 H 0.24 -0.05 -0.26 -0.55 8.41 7.79 1xmwA2 HIS 45 HA 0.00 0.30 0.51 -0.75 4.63 4.69 1xmwA2 HIS 45 HB2 -0.04 -0.05 0.08 -0.04 3.26 3.20 1xmwA2 HIS 45 HB3 -0.06 0.00 -0.13 -0.04 3.20 2.96 1xmwA2 HIS 45 HD2 -0.02 0.04 -0.19 -0.04 6.97 6.75 1xmwA2 HIS 45 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.65 1xmwA2 LEU 46 H -0.22 0.89 0.33 -0.55 8.37 8.82 1xmwA2 LEU 46 HA -0.63 0.16 0.68 -0.75 4.35 3.80 1xmwA2 LEU 46 HB2 -2.97 0.09 0.06 -0.04 1.64 -1.22 1xmwA2 LEU 46 HB3 -1.06 -0.12 0.28 -0.04 1.64 0.70 1xmwA2 LEU 46 HG -0.67 -0.00 -0.16 -0.04 1.64 0.77 1xmwA2 LEU 46 HD13 -0.74 0.02 -0.02 -0.04 0.93 0.15 1xmwA2 LEU 46 HD23 -0.92 -0.01 -0.01 -0.04 0.89 -0.09 1xmwA2 VAL 47 H -0.22 0.26 0.08 -0.55 8.24 7.81 1xmwA2 VAL 47 HA -0.17 0.13 0.39 -0.75 4.13 3.73 1xmwA2 VAL 47 HB -0.10 0.01 0.08 -0.04 2.12 2.07 1xmwA2 VAL 47 HG13 -0.08 -0.02 -0.24 -0.04 0.97 0.59 1xmwA2 VAL 47 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.65 1xmwA2 LEU 48 H -0.14 0.17 0.13 -0.55 8.37 7.98 1xmwA2 LEU 48 HA -0.05 0.19 0.87 -0.75 4.35 4.61 1xmwA2 LEU 48 HB2 -0.03 -0.11 0.22 -0.04 1.64 1.67 1xmwA2 LEU 48 HB3 0.16 0.03 -0.01 -0.04 1.64 1.78 1xmwA2 LEU 48 HG -0.26 0.12 -0.40 -0.04 1.64 1.06 1xmwA2 LEU 48 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.59 1xmwA2 LEU 48 HD23 -0.06 0.03 -0.09 -0.04 0.89 0.73 1xmwA2 GLN 49 H -0.02 0.20 0.03 -0.55 8.47 8.13 1xmwA2 GLN 49 HA -0.00 -0.00 0.50 -0.75 4.36 4.10 1xmwA2 GLN 49 HB2 -0.01 0.00 0.03 -0.04 2.15 2.13 1xmwA2 GLN 49 HB3 -0.02 -0.01 0.05 -0.04 2.02 2.00 1xmwA2 GLN 49 HG2 -0.01 0.02 0.10 -0.04 2.40 2.47 1xmwA2 GLN 49 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.31 1xmwA2 GLN 49 HE21 -0.02 -0.02 0.10 -0.04 6.97 6.99 1xmwA2 GLN 49 HE22 -0.04 0.06 0.06 -0.04 7.69 7.72 1xmwA2 ASP 50 H 0.02 0.10 0.19 -0.55 8.40 8.16 1xmwA2 ASP 50 HA 0.03 0.02 0.38 -0.75 4.63 4.31 1xmwA2 ASP 50 HB2 0.00 -0.11 -0.33 -0.04 2.71 2.23 1xmwA2 ASP 50 HB3 -0.00 0.07 0.23 -0.04 2.70 2.95 1xmwA2 PHE 51 H 0.16 0.54 -0.03 -0.55 8.34 8.45 1xmwA2 PHE 51 HA -0.02 0.06 0.33 -0.75 4.62 4.22 1xmwA2 PHE 51 HB2 -0.06 0.10 -0.09 -0.04 3.15 3.06 1xmwA2 PHE 51 HB3 -0.04 -0.05 -0.06 -0.04 3.06 2.87 1xmwA2 PHE 51 HD2 -0.05 -0.04 -0.17 -0.04 7.28 6.98 1xmwA2 PHE 51 HE2 -0.01 0.15 -0.13 -0.04 7.38 7.35 1xmwA2 PHE 51 HZ 0.01 0.12 -0.28 -0.04 7.32 7.13 1xmwA2 SER 52 H -0.24 0.30 0.26 -0.55 8.46 8.23 1xmwA2 SER 52 HA -0.10 0.14 0.61 -0.75 4.49 4.39 1xmwA2 SER 52 HB2 -0.15 0.03 0.28 -0.04 3.95 4.07 1xmwA2 SER 52 HB3 -0.11 -0.14 0.13 -0.04 3.93 3.77 1xmwA2 GLU 53 H -0.08 0.21 0.24 -0.55 8.60 8.42 1xmwA2 GLU 53 HA -0.19 0.07 0.29 -0.75 4.29 3.71 1xmwA2 GLU 53 HB2 0.09 0.15 0.38 -0.04 2.09 2.66 1xmwA2 GLU 53 HB3 0.00 -0.08 0.08 -0.04 1.99 1.95 1xmwA2 GLU 53 HG2 0.03 -0.01 0.08 -0.04 2.34 2.39 1xmwA2 GLU 53 HG3 0.12 0.12 0.08 -0.04 2.34 2.61 1xmwA2 VAL 54 H -0.10 -0.06 -0.65 -0.55 8.24 6.88 1xmwA2 VAL 54 HA -0.03 0.05 0.36 -0.75 4.13 3.75 1xmwA2 VAL 54 HB -0.07 -0.11 0.14 -0.04 2.12 2.04 1xmwA2 VAL 54 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.89 1xmwA2 VAL 54 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.90 1xmwA2 GLU 55 H -0.11 0.04 0.06 -0.55 8.60 8.04 1xmwA2 GLU 55 HA -0.04 0.23 0.85 -0.75 4.29 4.57 1xmwA2 GLU 55 HB2 -0.07 -0.09 0.13 -0.04 2.09 2.03 1xmwA2 GLU 55 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 1xmwA2 GLU 55 HG2 -0.02 0.08 0.05 -0.04 2.34 2.41 1xmwA2 GLU 55 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.13 1xmwA2 ASP 56 H -0.26 0.25 0.10 -0.55 8.40 7.95 1xmwA2 ASP 56 HA -0.07 0.06 0.38 -0.75 4.63 4.24 1xmwA2 ASP 56 HB2 -1.20 0.11 -0.24 -0.04 2.71 1.34 1xmwA2 ASP 56 HB3 -0.86 -0.02 -0.06 -0.04 2.70 1.72 1xmwA2 SER 57 H -0.17 0.10 -0.55 -0.55 8.46 7.30 1xmwA2 SER 57 HA 0.30 0.12 0.57 -0.75 4.49 4.72 1xmwA2 SER 57 HB2 0.03 -0.16 0.23 -0.04 3.95 4.01 1xmwA2 SER 57 HB3 0.02 0.18 0.15 -0.04 3.93 4.24 1xmwA2 GLY 58 H 0.18 0.47 0.31 -0.55 8.43 8.84 1xmwA2 GLY 58 HA2 -0.19 -0.05 0.29 -0.51 4.01 3.55 1xmwA2 GLY 58 HA3 -0.01 0.12 0.58 -0.51 4.01 4.19 1xmwA2 TYR 59 H 0.04 0.10 0.21 -0.55 8.29 8.09 1xmwA2 TYR 59 HA -0.02 0.25 0.81 -0.75 4.56 4.85 1xmwA2 TYR 59 HB2 -0.03 -0.05 0.13 -0.04 3.06 3.08 1xmwA2 TYR 59 HB3 0.13 -0.02 -0.01 -0.04 2.98 3.04 1xmwA2 TYR 59 HD2 -0.09 -0.00 -0.11 -0.04 7.15 6.91 1xmwA2 TYR 59 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 1xmwA2 TYR 60 H 0.27 0.36 0.45 -0.55 8.29 8.82 1xmwA2 TYR 60 HA 0.16 0.22 0.93 -0.75 4.56 5.12 1xmwA2 TYR 60 HB2 0.13 0.01 -0.00 -0.04 3.06 3.16 1xmwA2 TYR 60 HB3 0.29 -0.04 0.02 -0.04 2.98 3.20 1xmwA2 TYR 60 HD2 0.36 -0.05 -0.04 -0.04 7.15 7.38 1xmwA2 TYR 60 HE2 0.12 0.03 -0.02 -0.04 6.85 6.93 1xmwA2 VAL 61 H 0.09 0.42 0.31 -0.55 8.24 8.50 1xmwA2 VAL 61 HA -0.25 0.16 0.71 -0.75 4.13 3.99 1xmwA2 VAL 61 HB -0.72 -0.11 -0.21 -0.04 2.12 1.03 1xmwA2 VAL 61 HG13 -0.47 -0.02 -0.21 -0.04 0.97 0.23 1xmwA2 VAL 61 HG23 -1.03 0.06 -0.19 -0.04 0.95 -0.26 1xmwA2 CYS 62 H -0.61 0.21 0.17 -0.55 8.50 7.71 1xmwA2 CYS 62 HA -0.55 0.26 1.08 -0.75 4.58 4.62 1xmwA2 CYS 62 HB2 -0.86 -0.01 -0.13 -0.04 2.97 1.92 1xmwA2 CYS 62 HB3 -1.66 0.06 -0.10 -0.04 2.97 1.23 1xmwA2 TYR 63 H -0.21 1.00 0.42 -0.55 8.29 8.96 1xmwA2 TYR 63 HA -0.13 0.15 0.79 -0.75 4.56 4.61 1xmwA2 TYR 63 HB2 -0.06 -0.01 0.00 -0.04 3.06 2.96 1xmwA2 TYR 63 HB3 -0.06 0.03 0.04 -0.04 2.98 2.95 1xmwA2 TYR 63 HD2 -0.09 0.06 -0.05 -0.04 7.15 7.04 1xmwA2 TYR 63 HE2 -0.15 -0.04 -0.12 -0.04 6.85 6.50 1xmwA2 THR 64 H 0.06 0.50 0.30 -0.55 8.28 8.60 1xmwA2 THR 64 HA 0.03 0.27 0.90 -0.75 4.39 4.84 1xmwA2 THR 64 HB -0.01 -0.28 0.01 -0.04 4.32 4.00 1xmwA2 THR 64 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 1xmwA2 PRO 65 HA 0.01 0.13 0.40 -0.51 4.44 4.47 1xmwA2 PRO 65 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 1xmwA2 PRO 65 HB3 0.00 0.05 0.11 -0.04 2.02 2.14 1xmwA2 PRO 65 HG2 -0.00 0.01 0.02 -0.04 2.03 2.01 1xmwA2 PRO 65 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 1xmwA2 PRO 65 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1xmwA2 PRO 65 HD3 0.02 0.26 0.19 -0.04 3.65 4.08 1xmwA2 ALA 66 H -0.00 -0.02 -0.45 -0.55 8.40 7.38 1xmwA2 ALA 66 HA -0.00 0.21 0.79 -0.75 4.34 4.59 1xmwA2 ALA 66 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 1xmwA2 SER 67 H -0.00 0.07 -0.27 -0.55 8.46 7.72 1xmwA2 SER 67 HA -0.02 0.14 0.91 -0.75 4.49 4.77 1xmwA2 SER 67 HB2 -0.06 0.07 0.02 -0.04 3.95 3.95 1xmwA2 SER 67 HB3 -0.04 -0.11 -0.03 -0.04 3.93 3.71 1xmwA2 ASN 68 H -0.00 0.10 0.06 -0.55 8.53 8.14 1xmwA2 ASN 68 HA 0.02 0.04 0.27 -0.75 4.76 4.34 1xmwA2 ASN 68 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 1xmwA2 ASN 68 HB3 0.00 0.01 0.10 -0.04 2.79 2.86 1xmwA2 ASN 68 HD21 0.00 0.12 -0.26 -0.04 7.03 6.85 1xmwA2 ASN 68 HD22 -0.02 -0.03 -0.20 -0.04 7.74 7.44 1xmwA2 LYS 69 H 0.04 0.06 0.12 -0.55 8.42 8.09 1xmwA2 LYS 69 HA 0.36 0.03 0.47 -0.75 4.32 4.42 1xmwA2 LYS 69 HB2 0.04 -0.07 0.23 -0.04 1.87 2.02 1xmwA2 LYS 69 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 1xmwA2 LYS 69 HG2 -0.01 -0.02 0.04 -0.04 1.46 1.43 1xmwA2 LYS 69 HG3 -0.21 0.05 0.04 -0.04 1.46 1.30 1xmwA2 LYS 69 HD2 -0.07 0.01 0.00 -0.04 1.69 1.59 1xmwA2 LYS 69 HD3 -0.05 -0.03 0.05 -0.04 1.68 1.61 1xmwA2 LYS 69 HE2 -0.18 -0.02 -0.01 -0.04 2.99 2.74 1xmwA2 LYS 69 HE3 -0.58 0.02 -0.03 -0.04 2.99 2.36 1xmwA2 ASN 70 H 0.10 0.21 0.36 -0.55 8.53 8.67 1xmwA2 ASN 70 HA -0.07 -0.03 0.36 -0.75 4.76 4.26 1xmwA2 ASN 70 HB2 -0.64 0.12 0.24 -0.04 2.88 2.56 1xmwA2 ASN 70 HB3 -0.15 -0.13 0.14 -0.04 2.79 2.61 1xmwA2 ASN 70 HD21 -0.21 -0.06 -0.12 -0.04 7.03 6.60 1xmwA2 ASN 70 HD22 -0.18 -0.06 -0.14 -0.04 7.74 7.31 1xmwA2 THR 71 H -0.03 0.03 0.15 -0.55 8.28 7.89 1xmwA2 THR 71 HA -0.14 0.28 0.63 -0.75 4.39 4.40 1xmwA2 THR 71 HB -0.04 -0.03 0.03 -0.04 4.32 4.24 1xmwA2 THR 71 HG23 -0.03 -0.01 -0.08 -0.04 1.22 1.05 1xmwA2 TYR 72 H 0.21 0.28 0.46 -0.55 8.29 8.69 1xmwA2 TYR 72 HA -0.13 0.22 0.70 -0.75 4.56 4.59 1xmwA2 TYR 72 HB2 0.11 -0.05 0.19 -0.04 3.06 3.27 1xmwA2 TYR 72 HB3 0.10 -0.05 0.01 -0.04 2.98 3.00 1xmwA2 TYR 72 HD2 -0.11 -0.03 -0.01 -0.04 7.15 6.96 1xmwA2 TYR 72 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1xmwA2 LEU 73 H 0.04 0.40 0.36 -0.55 8.37 8.63 1xmwA2 LEU 73 HA 0.06 0.32 1.00 -0.75 4.35 4.98 1xmwA2 LEU 73 HB2 -0.52 -0.03 -0.12 -0.04 1.64 0.93 1xmwA2 LEU 73 HB3 -0.14 0.21 0.22 -0.04 1.64 1.89 1xmwA2 LEU 73 HG 0.14 0.01 -0.43 -0.04 1.64 1.32 1xmwA2 LEU 73 HD13 0.15 -0.01 -0.23 -0.04 0.93 0.80 1xmwA2 LEU 73 HD23 0.13 -0.02 -0.16 -0.04 0.89 0.79 1xmwA2 TYR 74 H 0.31 0.45 0.28 -0.55 8.29 8.77 1xmwA2 TYR 74 HA -0.26 0.17 0.64 -0.75 4.56 4.35 1xmwA2 TYR 74 HB2 0.12 0.05 0.17 -0.04 3.06 3.35 1xmwA2 TYR 74 HB3 0.03 -0.23 0.28 -0.04 2.98 3.02 1xmwA2 TYR 74 HD2 -0.07 0.07 -0.25 -0.04 7.15 6.86 1xmwA2 TYR 74 HE2 -0.05 0.04 -0.12 -0.04 6.85 6.68 1xmwA2 LEU 75 H 0.16 0.57 0.36 -0.55 8.37 8.92 1xmwA2 LEU 75 HA 0.05 0.09 0.61 -0.75 4.35 4.34 1xmwA2 LEU 75 HB2 0.06 -0.01 -0.00 -0.04 1.64 1.65 1xmwA2 LEU 75 HB3 0.20 0.07 0.20 -0.04 1.64 2.07 1xmwA2 LEU 75 HG -0.21 -0.03 -0.27 -0.04 1.64 1.08 1xmwA2 LEU 75 HD13 -0.30 -0.01 -0.15 -0.04 0.93 0.42 1xmwA2 LEU 75 HD23 -0.39 0.02 -0.11 -0.04 0.89 0.37 1xmwA2 LYS 76 H 0.01 0.56 0.24 -0.55 8.42 8.68 1xmwA2 LYS 76 HA 0.08 0.17 0.91 -0.75 4.32 4.73 1xmwA2 LYS 76 HB2 -0.42 0.03 -0.11 -0.04 1.87 1.32 1xmwA2 LYS 76 HB3 -0.33 -0.16 0.30 -0.04 1.79 1.56 1xmwA2 LYS 76 HG2 -0.10 -0.06 -0.18 -0.04 1.46 1.09 1xmwA2 LYS 76 HG3 -0.08 0.09 -0.03 -0.04 1.46 1.40 1xmwA2 LYS 76 HD2 -0.86 -0.04 -0.02 -0.04 1.69 0.73 1xmwA2 LYS 76 HD3 -0.17 -0.03 -0.06 -0.04 1.68 1.38 1xmwA2 LYS 76 HE2 -0.25 0.07 -0.09 -0.04 2.99 2.68 1xmwA2 LYS 76 HE3 -0.56 -0.04 -0.07 -0.04 2.99 2.27 1xmwA2 ALA 77 H 0.26 0.26 0.03 -0.55 8.40 8.41 1xmwA2 ALA 77 HA 0.03 0.33 0.80 -0.75 4.34 4.75 1xmwA2 ALA 77 HB3 -0.22 0.02 -0.13 -0.04 1.41 1.04 1xmwA2 ARG 78 H 0.06 0.32 0.16 -0.55 8.46 8.45 1xmwA2 ARG 78 HA 0.13 0.06 0.94 -0.75 4.34 4.72 1xmwA2 ARG 78 HB2 0.06 0.00 -0.15 -0.04 1.90 1.77 1xmwA2 ARG 78 HB3 0.05 0.06 0.14 -0.04 1.80 2.01 1xmwA2 ARG 78 HG2 0.03 0.00 -0.04 -0.04 1.67 1.62 1xmwA2 ARG 78 HG3 0.04 -0.03 -0.21 -0.04 1.67 1.43 1xmwA2 ARG 78 HD2 0.04 -0.09 0.07 -0.04 3.22 3.19 1xmwA2 ARG 78 HD3 0.04 0.02 -0.02 -0.04 3.22 3.22 1xmwA2 VAL 79 H 0.11 0.18 0.13 -0.55 8.24 8.10 1xmwA2 VAL 79 HA 0.04 0.09 0.77 -0.75 4.13 4.29 1xmwA2 VAL 79 HB 0.05 -0.05 0.03 -0.04 2.12 2.12 1xmwA2 VAL 79 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 1xmwA2 VAL 79 HG23 0.21 -0.06 0.02 -0.04 0.95 1.08 1xmwA2 GLY 80 H 0.03 0.13 0.00 -0.55 8.43 8.04 1xmwA2 GLY 80 HA2 0.01 0.18 0.72 -0.51 4.01 4.41 1xmwA2 GLY 80 HA3 0.01 -0.02 0.39 -0.51 4.01 3.88 1xmwA2 SER 81 H 0.01 0.02 0.01 -0.55 8.46 7.96 1xmwA2 SER 81 HA 0.01 0.15 0.51 -0.75 4.49 4.40 1xmwA2 SER 81 HB2 0.00 0.04 0.02 -0.04 3.95 3.98 1xmwA2 SER 81 HB3 0.01 0.25 -0.17 -0.04 3.93 3.97 1xmwA2 ALA 82 H 0.00 -0.05 0.15 -0.55 8.40 7.95 1xmwA2 ALA 82 HA 0.00 0.25 0.83 -0.75 4.34 4.67 1xmwA2 ALA 82 HB3 0.00 0.02 -0.04 -0.04 1.41 1.35 1xmwA2 ASP 83 H 0.00 0.04 0.10 -0.55 8.40 7.99 1xmwA2 ASP 83 HA 0.00 0.25 0.75 -0.75 4.63 4.88 1xmwA2 ASP 83 HB2 0.00 -0.02 -0.15 -0.04 2.71 2.50 1xmwA2 ASP 83 HB3 0.00 0.01 0.18 -0.04 2.70 2.86 1xmwA2 ASP 84 H 0.00 0.07 -0.11 -0.55 8.40 7.82 1xmwA2 ASP 84 HA -0.00 0.22 0.85 -0.75 4.63 4.95 1xmwA2 ASP 84 HB2 -0.00 -0.02 -0.02 -0.04 2.71 2.62 1xmwA2 ASP 84 HB3 0.00 -0.11 0.21 -0.04 2.70 2.75 1xmwA2 ALA 85 H 0.00 0.20 -0.03 -0.55 8.40 8.02 1xmwA2 ALA 85 HA 0.01 0.18 0.78 -0.75 4.34 4.55 1xmwA2 ALA 85 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1xmwA2 LYS 86 H 0.00 0.11 0.10 -0.55 8.42 8.08 1xmwA2 LYS 86 HA -0.00 0.14 0.68 -0.75 4.32 4.38 1xmwA2 LYS 86 HB2 0.00 0.03 -0.02 -0.04 1.87 1.84 1xmwA2 LYS 86 HB3 0.00 0.09 -0.23 -0.04 1.79 1.62 1xmwA2 LYS 86 HG2 0.00 -0.12 0.10 -0.04 1.46 1.40 1xmwA2 LYS 86 HG3 0.00 0.02 0.07 -0.04 1.46 1.51 1xmwA2 LYS 86 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 1xmwA2 LYS 86 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1xmwA2 LYS 86 HE2 0.00 0.00 0.02 -0.04 2.99 2.97 1xmwA2 LYS 86 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1xmwA2 LYS 87 H -0.00 0.22 0.03 -0.55 8.42 8.11 1xmwA2 LYS 87 HA -0.00 0.18 0.93 -0.75 4.32 4.67 1xmwA2 LYS 87 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1xmwA2 LYS 87 HB3 -0.01 0.03 0.05 -0.04 1.79 1.82 1xmwA2 LYS 87 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 1xmwA2 LYS 87 HG3 -0.01 -0.09 -0.28 -0.04 1.46 1.05 1xmwA2 LYS 87 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 1xmwA2 LYS 87 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 1xmwA2 LYS 87 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1xmwA2 LYS 87 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.87 1xmwA2 ASP 88 H -0.00 0.26 0.00 -0.55 8.40 8.12 1xmwA2 ASP 88 HA -0.00 0.05 0.54 -0.75 4.63 4.46 1xmwA2 ASP 88 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 1xmwA2 ASP 88 HB3 -0.00 0.16 -0.21 -0.04 2.70 2.61 1xmwA2 ALA 89 H -0.00 0.17 0.01 -0.55 8.40 8.03 1xmwA2 ALA 89 HA -0.00 0.23 0.83 -0.75 4.34 4.65 1xmwA2 ALA 89 HB3 -0.00 -0.00 0.06 -0.04 1.41 1.42 1xmwA2 ALA 90 H 0.00 0.16 -0.06 -0.55 8.40 7.96 1xmwA2 ALA 90 HA 0.00 0.22 0.88 -0.75 4.34 4.69 1xmwA2 ALA 90 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 1xmwA2 LYS 91 H 0.00 0.23 -0.01 -0.55 8.42 8.09 1xmwA2 LYS 91 HA 0.00 0.07 0.69 -0.75 4.32 4.33 1xmwA2 LYS 91 HB2 0.00 0.01 -0.00 -0.04 1.87 1.84 1xmwA2 LYS 91 HB3 0.00 0.08 -0.21 -0.04 1.79 1.62 1xmwA2 LYS 91 HG2 0.00 0.02 -0.13 -0.04 1.46 1.30 1xmwA2 LYS 91 HG3 0.00 0.01 0.18 -0.04 1.46 1.61 1xmwA2 LYS 91 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 1xmwA2 LYS 91 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 1xmwA2 LYS 91 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 1xmwA2 LYS 91 HE3 0.00 0.00 -0.01 -0.04 2.99 2.95 1xmwA2 LYS 92 H 0.00 0.12 0.05 -0.55 8.42 8.04 1xmwA2 LYS 92 HA 0.00 0.01 0.39 -0.75 4.32 3.96 1xmwA2 LYS 92 HB2 0.00 -0.04 -0.09 -0.04 1.87 1.70 1xmwA2 LYS 92 HB3 0.00 0.22 0.05 -0.04 1.79 2.02 1xmwA2 LYS 92 HG2 0.00 0.01 -0.00 -0.04 1.46 1.43 1xmwA2 LYS 92 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 1xmwA2 LYS 92 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1xmwA2 LYS 92 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.62 1xmwA2 LYS 92 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1xmwA2 LYS 92 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 1xmwA2 ASP 93 H 0.00 0.15 0.10 -0.55 8.40 8.11 1xmwA2 ASP 93 HA 0.00 0.21 0.80 -0.75 4.63 4.89 1xmwA2 ASP 93 HB2 0.00 -0.01 0.01 -0.04 2.71 2.66 1xmwA2 ASP 93 HB3 0.00 0.04 -0.30 -0.04 2.70 2.39 1xmwA2 ASP 94 H 0.00 0.16 -0.03 -0.55 8.40 7.99 1xmwA2 ASP 94 HA 0.00 0.11 0.51 -0.75 4.63 4.49 1xmwA2 ASP 94 HB2 0.00 -0.01 -0.54 -0.04 2.71 2.13 1xmwA2 ASP 94 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1xmwA2 ALA 95 H 0.00 0.11 0.06 -0.55 8.40 8.03 1xmwA2 ALA 95 HA 0.00 0.01 0.50 -0.75 4.34 4.10 1xmwA2 ALA 95 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1xmwA2 LYS 96 H 0.00 0.08 0.23 -0.55 8.42 8.18 1xmwA2 LYS 96 HA 0.00 0.15 0.68 -0.75 4.32 4.39 1xmwA2 LYS 96 HB2 0.00 -0.00 0.08 -0.04 1.87 1.90 1xmwA2 LYS 96 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1xmwA2 LYS 96 HG2 0.00 0.01 -0.06 -0.04 1.46 1.36 1xmwA2 LYS 96 HG3 0.00 0.19 -0.03 -0.04 1.46 1.58 1xmwA2 LYS 96 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1xmwA2 LYS 96 HD3 0.00 -0.00 0.01 -0.04 1.68 1.65 1xmwA2 LYS 96 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1xmwA2 LYS 96 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1xmwA2 LYS 97 H 0.00 0.05 0.16 -0.55 8.42 8.08 1xmwA2 LYS 97 HA 0.00 0.21 0.90 -0.75 4.32 4.68 1xmwA2 LYS 97 HB2 0.00 0.00 -0.06 -0.04 1.87 1.78 1xmwA2 LYS 97 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1xmwA2 LYS 97 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.37 1xmwA2 LYS 97 HG3 0.00 0.04 0.08 -0.04 1.46 1.55 1xmwA2 LYS 97 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1xmwA2 LYS 97 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xmwA2 LYS 97 HE2 0.00 0.06 -0.19 -0.04 2.99 2.83 1xmwA2 LYS 97 HE3 0.00 0.00 -0.07 -0.04 2.99 2.89 1xmwA2 ASP 98 H 0.00 0.06 0.16 -0.55 8.40 8.08 1xmwA2 ASP 98 HA 0.00 0.14 0.51 -0.75 4.63 4.52 1xmwA2 ASP 98 HB2 -0.00 -0.12 0.18 -0.04 2.71 2.73 1xmwA2 ASP 98 HB3 0.00 0.15 -0.25 -0.04 2.70 2.56 1xmwA2 ASP 99 H -0.00 0.11 0.11 -0.55 8.40 8.07 1xmwA2 ASP 99 HA -0.00 0.02 0.40 -0.75 4.63 4.29 1xmwA2 ASP 99 HB2 -0.00 -0.03 0.14 -0.04 2.71 2.78 1xmwA2 ASP 99 HB3 -0.00 0.10 -0.09 -0.04 2.70 2.67 1xmwA2 ALA 100 H -0.00 0.07 0.17 -0.55 8.40 8.09 1xmwA2 ALA 100 HA -0.00 0.03 0.43 -0.75 4.34 4.04 1xmwA2 ALA 100 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1xmwA2 LYS 101 H -0.00 0.14 0.20 -0.55 8.42 8.21 1xmwA2 LYS 101 HA -0.00 0.09 0.69 -0.75 4.32 4.35 1xmwA2 LYS 101 HB2 -0.00 0.02 0.18 -0.04 1.87 2.03 1xmwA2 LYS 101 HB3 -0.00 -0.08 0.00 -0.04 1.79 1.67 1xmwA2 LYS 101 HG2 -0.00 0.09 -0.18 -0.04 1.46 1.33 1xmwA2 LYS 101 HG3 -0.00 0.01 -0.01 -0.04 1.46 1.42 1xmwA2 LYS 101 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1xmwA2 LYS 101 HD3 -0.00 -0.06 -0.01 -0.04 1.68 1.57 1xmwA2 LYS 101 HE2 -0.00 0.04 -0.08 -0.04 2.99 2.91 1xmwA2 LYS 101 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1xmwA2 LYS 102 H -0.00 0.18 0.09 -0.55 8.42 8.13 1xmwA2 LYS 102 HA -0.00 0.19 0.66 -0.75 4.32 4.41 1xmwA2 LYS 102 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1xmwA2 LYS 102 HB3 -0.00 0.00 0.19 -0.04 1.79 1.94 1xmwA2 LYS 102 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.46 1xmwA2 LYS 102 HG3 -0.00 0.00 -0.09 -0.04 1.46 1.33 1xmwA2 LYS 102 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1xmwA2 LYS 102 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 1xmwA2 LYS 102 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1xmwA2 LYS 102 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1xmwA2 ASP 103 H -0.00 0.05 -0.62 -0.55 8.40 7.28 1xmwA2 ASP 103 HA -0.00 0.14 0.60 -0.75 4.63 4.62 1xmwA2 ASP 103 HB2 -0.00 0.02 -0.05 -0.04 2.71 2.64 1xmwA2 ASP 103 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1xmwA2 GLY 104 H -0.01 0.09 0.10 -0.55 8.43 8.07 1xmwA2 GLY 104 HA2 -0.01 0.10 0.54 -0.51 4.01 4.14 1xmwA2 GLY 104 HA3 -0.01 0.00 0.30 -0.51 4.01 3.80 1xmwA2 SER 105 H -0.01 0.19 0.02 -0.55 8.46 8.12 1xmwA2 SER 105 HA -0.01 0.17 0.80 -0.75 4.49 4.69 1xmwA2 SER 105 HB2 -0.01 0.02 -0.19 -0.04 3.95 3.73 1xmwA2 SER 105 HB3 -0.01 0.01 0.08 -0.04 3.93 3.97 1xmwA2 GLN 106 H -0.01 0.14 -0.09 -0.55 8.47 7.97 1xmwA2 GLN 106 HA -0.02 0.01 0.39 -0.75 4.36 3.98 1xmwA2 GLN 106 HB2 -0.02 0.02 -0.08 -0.04 2.15 2.03 1xmwA2 GLN 106 HB3 -0.03 0.04 -0.05 -0.04 2.02 1.94 1xmwA2 GLN 106 HG2 -0.02 -0.10 -0.07 -0.04 2.40 2.18 1xmwA2 GLN 106 HG3 -0.02 0.06 -0.04 -0.04 2.39 2.35 1xmwA2 GLN 106 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1xmwA2 GLN 106 HE22 -0.02 -0.00 -0.03 -0.04 7.69 7.60 1xmwA2 THR 107 H -0.02 0.10 0.15 -0.55 8.28 7.97 1xmwA2 THR 107 HA -0.01 0.10 0.38 -0.75 4.39 4.10 1xmwA2 THR 107 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1xmwA2 THR 107 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21 1xmwA2 ASN 108 H -0.03 0.04 -0.29 -0.55 8.53 7.70 1xmwA2 ASN 108 HA -0.04 0.16 0.87 -0.75 4.76 5.00 1xmwA2 ASN 108 HB2 -0.06 -0.08 -0.13 -0.04 2.88 2.58 1xmwA2 ASN 108 HB3 -0.08 0.16 0.07 -0.04 2.79 2.91 1xmwA2 ASN 108 HD21 -0.07 -0.03 -0.08 -0.04 7.03 6.81 1xmwA2 ASN 108 HD22 -0.10 -0.01 -0.03 -0.04 7.74 7.55 1xmwA2 LYS 109 H -0.03 0.20 0.04 -0.55 8.42 8.08 1xmwA2 LYS 109 HA -0.03 0.03 0.32 -0.75 4.32 3.89 1xmwA2 LYS 109 HB2 -0.02 0.00 0.13 -0.04 1.87 1.94 1xmwA2 LYS 109 HB3 -0.02 0.02 -0.07 -0.04 1.79 1.68 1xmwA2 LYS 109 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1xmwA2 LYS 109 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.42 1xmwA2 LYS 109 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 1xmwA2 LYS 109 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1xmwA2 LYS 109 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xmwA2 LYS 109 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1xmwA2 ALA 110 H -0.05 -0.03 -0.31 -0.55 8.40 7.47 1xmwA2 ALA 110 HA -0.05 0.08 0.53 -0.75 4.34 4.15 1xmwA2 ALA 110 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.28 1xmwA2 LYS 111 H -0.08 0.19 0.10 -0.55 8.42 8.07 1xmwA2 LYS 111 HA -0.16 0.13 0.48 -0.75 4.32 4.01 1xmwA2 LYS 111 HB2 -0.07 0.09 -0.35 -0.04 1.87 1.50 1xmwA2 LYS 111 HB3 -0.07 -0.08 0.06 -0.04 1.79 1.66 1xmwA2 LYS 111 HG2 -0.09 -0.12 0.08 -0.04 1.46 1.30 1xmwA2 LYS 111 HG3 -0.09 0.24 0.05 -0.04 1.46 1.61 1xmwA2 LYS 111 HD2 -0.05 0.03 -0.05 -0.04 1.69 1.57 1xmwA2 LYS 111 HD3 -0.05 0.01 -0.08 -0.04 1.68 1.52 1xmwA2 LYS 111 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.87 1xmwA2 LYS 111 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.89 1xmwA2 ARG 112 H -0.09 0.13 0.10 -0.55 8.46 8.05 1xmwA2 ARG 112 HA -0.06 -0.01 0.37 -0.75 4.34 3.89 1xmwA2 ARG 112 HB2 -0.05 0.11 -0.47 -0.04 1.90 1.45 1xmwA2 ARG 112 HB3 -0.02 -0.02 0.27 -0.04 1.80 1.98 1xmwA2 ARG 112 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 1xmwA2 ARG 112 HG3 -0.04 -0.02 0.04 -0.04 1.67 1.61 1xmwA2 ARG 112 HD2 -0.02 0.04 -0.08 -0.04 3.22 3.11 1xmwA2 ARG 112 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.15 1xmwA2 ALA 113 H -0.19 0.14 -0.07 -0.55 8.40 7.74 1xmwA2 ALA 113 HA -0.09 0.06 0.44 -0.75 4.34 4.00 1xmwA2 ALA 113 HB3 -1.07 0.05 -0.18 -0.04 1.41 0.17 1xmwA2 LEU 114 H -0.23 0.09 0.09 -0.55 8.37 7.77 1xmwA2 LEU 114 HA -0.05 0.39 0.93 -0.75 4.35 4.87 1xmwA2 LEU 114 HB2 0.15 -0.10 0.06 -0.04 1.64 1.71 1xmwA2 LEU 114 HB3 0.31 -0.04 0.00 -0.04 1.64 1.87 1xmwA2 LEU 114 HG 0.07 0.21 0.06 -0.04 1.64 1.93 1xmwA2 LEU 114 HD13 0.18 0.01 -0.25 -0.04 0.93 0.83 1xmwA2 LEU 114 HD23 0.26 0.00 -0.23 -0.04 0.89 0.88 1xmwA2 GLU 115 H -0.01 0.51 0.39 -0.55 8.60 8.95 1xmwA2 GLU 115 HA -0.05 0.09 0.59 -0.75 4.29 4.16 1xmwA2 GLU 115 HB2 -0.12 0.01 -0.18 -0.04 2.09 1.76 1xmwA2 GLU 115 HB3 -0.07 0.01 -0.07 -0.04 1.99 1.81 1xmwA2 GLU 115 HG2 -0.31 -0.03 0.10 -0.04 2.34 2.05 1xmwA2 GLU 115 HG3 -0.36 0.11 -0.41 -0.04 2.34 1.64 1xmwA2 VAL 116 H 0.14 0.22 0.16 -0.55 8.24 8.21 1xmwA2 VAL 116 HA 0.11 0.28 1.10 -0.75 4.13 4.87 1xmwA2 VAL 116 HB 0.32 -0.03 -0.20 -0.04 2.12 2.16 1xmwA2 VAL 116 HG13 0.66 -0.01 -0.07 -0.04 0.97 1.51 1xmwA2 VAL 116 HG23 0.19 0.04 -0.19 -0.04 0.95 0.94 1xmwA2 LEU 117 H 0.11 0.49 0.32 -0.55 8.37 8.74 1xmwA2 LEU 117 HA 0.23 0.18 0.87 -0.75 4.35 4.87 1xmwA2 LEU 117 HB2 0.09 0.03 -0.23 -0.04 1.64 1.49 1xmwA2 LEU 117 HB3 0.06 -0.02 0.01 -0.04 1.64 1.65 1xmwA2 LEU 117 HG 0.11 -0.08 0.02 -0.04 1.64 1.65 1xmwA2 LEU 117 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 1xmwA2 LEU 117 HD23 0.04 -0.01 -0.22 -0.04 0.89 0.67 1xmwA2 GLU 118 H 0.15 0.19 0.11 -0.55 8.60 8.51 1xmwA2 GLU 118 HA 0.06 0.33 1.07 -0.75 4.29 5.00 1xmwA2 GLU 118 HB2 0.10 -0.00 0.20 -0.04 2.09 2.34 1xmwA2 GLU 118 HB3 0.09 -0.02 -0.02 -0.04 1.99 2.00 1xmwA2 GLU 118 HG2 0.22 0.00 -0.12 -0.04 2.34 2.40 1xmwA2 GLU 118 HG3 0.16 -0.06 -0.42 -0.04 2.34 1.99 1xmwA2 ALA 119 H 0.03 0.51 0.23 -0.55 8.40 8.62 1xmwA2 ALA 119 HA 0.03 0.15 0.93 -0.75 4.34 4.69 1xmwA2 ALA 119 HB3 0.02 0.02 -0.06 -0.04 1.41 1.36 1xmwA2 GLU 120 H 0.02 0.18 0.15 -0.55 8.60 8.39 1xmwA2 GLU 120 HA 0.01 0.04 0.34 -0.75 4.29 3.93 1xmwA2 GLU 120 HB2 0.01 -0.06 -0.35 -0.04 2.09 1.64 1xmwA2 GLU 120 HB3 0.00 0.10 0.19 -0.04 1.99 2.24 1xmwA2 GLU 120 HG2 0.00 0.02 0.07 -0.04 2.34 2.38 1xmwA2 GLU 120 HG3 0.01 -0.01 0.06 -0.04 2.34 2.35 1xmwA2 ASP 121 H 0.02 0.07 -0.19 -0.55 8.40 7.75 1xmwA2 ASP 121 HA 0.02 -0.03 0.24 -0.75 4.63 4.10 1xmwA2 ASP 121 HB2 0.01 -0.04 -0.57 -0.04 2.71 2.07 1xmwA2 ASP 121 HB3 0.00 0.03 0.17 -0.04 2.70 2.86 1xmwA2 LYS 122 H 0.01 0.28 -0.76 -0.55 8.42 7.40 1xmwA2 LYS 122 HA -0.03 0.23 0.99 -0.75 4.32 4.76 1xmwA2 LYS 122 HB2 -0.01 0.19 -0.01 -0.04 1.87 2.00 1xmwA2 LYS 122 HB3 -0.02 -0.10 -0.02 -0.04 1.79 1.61 1xmwA2 LYS 122 HG2 -0.02 -0.11 -0.01 -0.04 1.46 1.27 1xmwA2 LYS 122 HG3 -0.03 0.08 -0.18 -0.04 1.46 1.30 1xmwA2 LYS 122 HD2 -0.01 0.03 -0.20 -0.04 1.69 1.47 1xmwA2 LYS 122 HD3 -0.01 0.09 -0.03 -0.04 1.68 1.69 1xmwA2 LYS 122 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1xmwA2 LYS 122 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.82 1xmwA2 VAL 123 H -0.06 0.52 0.27 -0.55 8.24 8.42 1xmwA2 VAL 123 HA 0.01 0.32 1.12 -0.75 4.13 4.83 1xmwA2 VAL 123 HB -0.07 -0.00 -0.11 -0.04 2.12 1.90 1xmwA2 VAL 123 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 1xmwA2 VAL 123 HG23 -0.19 -0.03 -0.15 -0.04 0.95 0.54 1xmwA2 ILE 124 H 0.01 0.51 0.37 -0.55 8.25 8.58 1xmwA2 ILE 124 HA -0.07 0.26 1.10 -0.75 4.18 4.71 1xmwA2 ILE 124 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 1xmwA2 ILE 124 HG12 -0.02 -0.12 -0.48 -0.04 1.49 0.83 1xmwA2 ILE 124 HG13 -0.02 -0.00 -0.06 -0.04 1.21 1.08 1xmwA2 ILE 124 HG23 -0.04 -0.09 0.16 -0.04 0.93 0.92 1xmwA2 ILE 124 HD13 -0.04 0.02 0.19 -0.04 0.88 1.01 1xmwA2 LEU 125 H -0.12 0.09 0.36 -0.55 8.37 8.15 1xmwA2 LEU 125 HA -0.02 0.23 0.90 -0.75 4.35 4.71 1xmwA2 LEU 125 HB2 -0.17 -0.09 0.01 -0.04 1.64 1.36 1xmwA2 LEU 125 HB3 -0.16 0.09 0.00 -0.04 1.64 1.52 1xmwA2 LEU 125 HG -0.32 -0.10 0.02 -0.04 1.64 1.19 1xmwA2 LEU 125 HD13 -1.53 0.02 -0.14 -0.04 0.93 -0.77 1xmwA2 LEU 125 HD23 -0.32 0.01 -0.31 -0.04 0.89 0.24 1xmwA2 LYS 126 H 0.01 0.76 0.44 -0.55 8.42 9.07 1xmwA2 LYS 126 HA -0.02 0.22 1.07 -0.75 4.32 4.84 1xmwA2 LYS 126 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.82 1xmwA2 LYS 126 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 1xmwA2 LYS 126 HG2 -0.00 -0.06 -0.67 -0.04 1.46 0.69 1xmwA2 LYS 126 HG3 0.01 0.18 -0.11 -0.04 1.46 1.50 1xmwA2 LYS 126 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.55 1xmwA2 LYS 126 HD3 0.01 -0.03 -0.15 -0.04 1.68 1.47 1xmwA2 LYS 126 HE2 -0.01 -0.03 -0.21 -0.04 2.99 2.70 1xmwA2 LYS 126 HE3 -0.02 0.02 -0.11 -0.04 2.99 2.83 1xmwA2 CYS 127 H -0.01 0.51 0.30 -0.55 8.50 8.75 1xmwA2 CYS 127 HA -0.02 0.20 0.81 -0.75 4.58 4.82 1xmwA2 CYS 127 HB2 0.04 -0.04 -0.14 -0.04 2.97 2.79 1xmwA2 CYS 127 HB3 0.02 0.12 -0.06 -0.04 2.97 3.01 1xmwA2 ASN 128 H -0.01 0.15 0.04 -0.55 8.53 8.16 1xmwA2 ASN 128 HA -0.02 0.09 0.49 -0.75 4.76 4.57 1xmwA2 ASN 128 HB2 -0.02 -0.01 0.10 -0.04 2.88 2.92 1xmwA2 ASN 128 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1xmwA2 ASN 128 HD21 -0.05 -0.02 -0.14 -0.04 7.03 6.78 1xmwA2 ASN 128 HD22 -0.05 -0.03 -0.00 -0.04 7.74 7.61 1xmwA2 SER 129 H 0.00 0.08 -0.88 -0.55 8.46 7.12 1xmwA2 SER 129 HA 0.00 0.11 0.37 -0.75 4.49 4.23 1xmwA2 SER 129 HB2 0.01 -0.18 0.18 -0.04 3.95 3.92 1xmwA2 SER 129 HB3 0.01 0.24 0.11 -0.04 3.93 4.25 1xmwA2 SER 130 H 0.01 0.08 0.13 -0.55 8.46 8.13 1xmwA2 SER 130 HA 0.01 -0.18 0.33 -0.75 4.49 3.90 1xmwA2 SER 130 HB2 0.01 0.04 0.17 -0.04 3.95 4.14 1xmwA2 SER 130 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 1xmwA2 ILE 131 H 0.02 -0.08 0.05 -0.55 8.25 7.68 1xmwA2 ILE 131 HA 0.05 0.12 0.60 -0.75 4.18 4.20 1xmwA2 ILE 131 HB 0.03 -0.07 -0.18 -0.04 1.89 1.62 1xmwA2 ILE 131 HG12 0.01 0.21 -0.24 -0.04 1.49 1.44 1xmwA2 ILE 131 HG13 0.00 -0.24 -0.20 -0.04 1.21 0.73 1xmwA2 ILE 131 HG23 0.07 0.01 -0.27 -0.04 0.93 0.70 1xmwA2 ILE 131 HD13 -0.02 -0.04 -0.55 -0.04 0.88 0.22 1xmwA2 THR 132 H 0.09 0.78 0.24 -0.55 8.28 8.84 1xmwA2 THR 132 HA 0.05 0.09 0.70 -0.75 4.39 4.48 1xmwA2 THR 132 HB 0.07 -0.19 0.29 -0.04 4.32 4.45 1xmwA2 THR 132 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1xmwA2 LEU 133 H 0.06 0.20 0.09 -0.55 8.37 8.17 1xmwA2 LEU 133 HA 0.19 0.06 0.56 -0.75 4.35 4.41 1xmwA2 LEU 133 HB2 0.06 -0.03 0.10 -0.04 1.64 1.73 1xmwA2 LEU 133 HB3 0.06 0.05 0.09 -0.04 1.64 1.80 1xmwA2 LEU 133 HG 0.06 0.02 -0.08 -0.04 1.64 1.61 1xmwA2 LEU 133 HD13 0.17 0.02 -0.24 -0.04 0.93 0.85 1xmwA2 LEU 133 HD23 0.10 -0.02 -0.17 -0.04 0.89 0.75 1xmwA2 LEU 134 H 0.09 0.43 0.39 -0.55 8.37 8.73 1xmwA2 LEU 134 HA 0.03 0.05 0.45 -0.75 4.35 4.12 1xmwA2 LEU 134 HB2 -0.05 -0.00 0.14 -0.04 1.64 1.69 1xmwA2 LEU 134 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1xmwA2 LEU 134 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 1xmwA2 LEU 134 HD13 -0.03 -0.02 -0.25 -0.04 0.93 0.59 1xmwA2 LEU 134 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 1xmwA2 GLN 135 H 0.01 0.29 0.22 -0.55 8.47 8.44 1xmwA2 GLN 135 HA 0.03 0.15 0.33 -0.75 4.36 4.11 1xmwA2 GLN 135 HB2 0.01 0.12 -0.56 -0.04 2.15 1.67 1xmwA2 GLN 135 HB3 -0.00 -0.05 -0.05 -0.04 2.02 1.87 1xmwA2 GLN 135 HG2 0.00 -0.04 0.12 -0.04 2.40 2.44 1xmwA2 GLN 135 HG3 0.01 0.05 0.22 -0.04 2.39 2.63 1xmwA2 GLN 135 HE21 0.01 0.02 0.11 -0.04 6.97 7.07 1xmwA2 GLN 135 HE22 0.01 -0.05 0.06 -0.04 7.69 7.68 1xmwA2 GLY 136 H 0.01 0.13 0.17 -0.55 8.43 8.19 1xmwA2 GLY 136 HA2 -0.01 0.05 0.47 -0.51 4.01 4.01 1xmwA2 GLY 136 HA3 -0.01 0.11 0.87 -0.51 4.01 4.47 1xmwA2 THR 137 H 0.04 0.26 -0.32 -0.55 8.28 7.71 1xmwA2 THR 137 HA 0.01 0.06 0.33 -0.75 4.39 4.04 1xmwA2 THR 137 HB 0.00 -0.12 0.05 -0.04 4.32 4.21 1xmwA2 THR 137 HG23 0.27 -0.01 -0.10 -0.04 1.22 1.34 1xmwA2 ALA 138 H 0.03 0.24 0.20 -0.55 8.40 8.31 1xmwA2 ALA 138 HA 0.07 0.07 0.62 -0.75 4.34 4.34 1xmwA2 ALA 138 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1xmwA2 GLY 139 H -0.02 0.18 -0.48 -0.55 8.43 7.55 1xmwA2 GLY 139 HA2 -0.03 0.09 0.31 -0.51 4.01 3.87 1xmwA2 GLY 139 HA3 -0.05 -0.01 0.10 -0.51 4.01 3.53 1xmwA2 GLN 140 H -0.05 -0.01 0.17 -0.55 8.47 8.04 1xmwA2 GLN 140 HA -0.02 0.19 0.72 -0.75 4.36 4.50 1xmwA2 GLN 140 HB2 -0.02 0.05 -0.22 -0.04 2.15 1.91 1xmwA2 GLN 140 HB3 -0.02 -0.01 -0.08 -0.04 2.02 1.86 1xmwA2 GLN 140 HG2 -0.01 0.02 0.17 -0.04 2.40 2.55 1xmwA2 GLN 140 HG3 -0.01 0.03 0.00 -0.04 2.39 2.37 1xmwA2 GLN 140 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1xmwA2 GLN 140 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.65 1xmwA2 GLU 141 H -0.01 0.21 0.13 -0.55 8.60 8.38 1xmwA2 GLU 141 HA -0.03 0.27 0.64 -0.75 4.29 4.42 1xmwA2 GLU 141 HB2 -0.01 0.12 0.28 -0.04 2.09 2.44 1xmwA2 GLU 141 HB3 -0.01 -0.32 0.23 -0.04 1.99 1.85 1xmwA2 GLU 141 HG2 -0.00 -0.05 0.12 -0.04 2.34 2.36 1xmwA2 GLU 141 HG3 -0.01 0.01 0.10 -0.04 2.34 2.40 1xmwA2 VAL 142 H -0.03 0.33 0.09 -0.55 8.24 8.07 1xmwA2 VAL 142 HA -0.02 0.10 0.31 -0.75 4.13 3.77 1xmwA2 VAL 142 HB -0.02 -0.23 0.04 -0.04 2.12 1.87 1xmwA2 VAL 142 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.84 1xmwA2 VAL 142 HG23 -0.04 0.06 -0.27 -0.04 0.95 0.66 1xmwA2 SER 143 H -0.02 -0.02 0.01 -0.55 8.46 7.89 1xmwA2 SER 143 HA -0.01 0.17 0.51 -0.75 4.49 4.41 1xmwA2 SER 143 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1xmwA2 SER 143 HB3 -0.01 -0.16 -0.03 -0.04 3.93 3.69 1xmwA2 ASP 144 H -0.01 -0.03 -0.99 -0.55 8.40 6.82 1xmwA2 ASP 144 HA -0.01 -0.05 0.33 -0.75 4.63 4.14 1xmwA2 ASP 144 HB2 -0.01 0.04 -0.61 -0.04 2.71 2.09 1xmwA2 ASP 144 HB3 -0.00 0.07 0.26 -0.04 2.70 2.99 1xmwA2 ASN 145 H -0.00 0.09 0.11 -0.55 8.53 8.19 1xmwA2 ASN 145 HA 0.01 -0.10 0.38 -0.75 4.76 4.29 1xmwA2 ASN 145 HB2 0.00 0.16 -0.60 -0.04 2.88 2.40 1xmwA2 ASN 145 HB3 0.00 -0.00 0.21 -0.04 2.79 2.96 1xmwA2 ASN 145 HD21 0.01 0.04 0.02 -0.04 7.03 7.05 1xmwA2 ASN 145 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1xmwA2 LYS 146 H -0.01 -0.11 -0.33 -0.55 8.42 7.42 1xmwA2 LYS 146 HA -0.00 0.30 0.49 -0.75 4.32 4.36 1xmwA2 LYS 146 HB2 -0.01 0.15 -0.64 -0.04 1.87 1.34 1xmwA2 LYS 146 HB3 -0.01 -0.09 -0.12 -0.04 1.79 1.53 1xmwA2 LYS 146 HG2 -0.00 0.06 0.08 -0.04 1.46 1.56 1xmwA2 LYS 146 HG3 -0.00 0.08 -0.14 -0.04 1.46 1.36 1xmwA2 LYS 146 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1xmwA2 LYS 146 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.48 1xmwA2 LYS 146 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 1xmwA2 LYS 146 HE3 -0.01 0.09 0.04 -0.04 2.99 3.07 1xmwA2 THR 147 H -0.02 -0.05 0.07 -0.55 8.28 7.74 1xmwA2 THR 147 HA -0.03 0.58 1.07 -0.75 4.39 5.25 1xmwA2 THR 147 HB -0.03 0.04 0.09 -0.04 4.32 4.38 1xmwA2 THR 147 HG23 -0.02 0.11 0.04 -0.04 1.22 1.30 1xmwA2 LEU 148 H -0.07 0.33 0.40 -0.55 8.37 8.47 1xmwA2 LEU 148 HA -0.06 0.24 0.91 -0.75 4.35 4.68 1xmwA2 LEU 148 HB2 -0.17 0.01 -0.01 -0.04 1.64 1.43 1xmwA2 LEU 148 HB3 -0.22 0.00 -0.05 -0.04 1.64 1.34 1xmwA2 LEU 148 HG -0.18 0.09 -0.19 -0.04 1.64 1.33 1xmwA2 LEU 148 HD13 -0.07 -0.01 -0.31 -0.04 0.93 0.49 1xmwA2 LEU 148 HD23 -0.04 0.00 -0.32 -0.04 0.89 0.49 1xmwA2 ASN 149 H -0.06 0.39 0.31 -0.55 8.53 8.62 1xmwA2 ASN 149 HA -0.06 0.22 1.04 -0.75 4.76 5.20 1xmwA2 ASN 149 HB2 -0.04 0.01 0.03 -0.04 2.88 2.84 1xmwA2 ASN 149 HB3 -0.04 -0.02 0.27 -0.04 2.79 2.97 1xmwA2 ASN 149 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1xmwA2 ASN 149 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 1xmwA2 LEU 150 H -0.09 0.48 0.21 -0.55 8.37 8.42 1xmwA2 LEU 150 HA -0.07 0.02 0.58 -0.75 4.35 4.13 1xmwA2 LEU 150 HB2 -0.13 0.12 0.05 -0.04 1.64 1.64 1xmwA2 LEU 150 HB3 -0.11 -0.00 0.01 -0.04 1.64 1.49 1xmwA2 LEU 150 HG -0.16 0.02 -0.09 -0.04 1.64 1.36 1xmwA2 LEU 150 HD13 -0.12 0.01 -0.13 -0.04 0.93 0.65 1xmwA2 LEU 150 HD23 -0.11 0.03 -0.20 -0.04 0.89 0.57 1xmwA2 GLY 151 H -0.07 0.09 0.06 -0.55 8.43 7.98 1xmwA2 GLY 151 HA2 -0.04 0.02 0.28 -0.51 4.01 3.76 1xmwA2 GLY 151 HA3 -0.05 0.20 0.96 -0.51 4.01 4.60 1xmwA2 LYS 152 H -0.05 0.13 0.16 -0.55 8.42 8.11 1xmwA2 LYS 152 HA -0.04 0.45 0.86 -0.75 4.32 4.84 1xmwA2 LYS 152 HB2 -0.03 -0.00 0.15 -0.04 1.87 1.94 1xmwA2 LYS 152 HB3 -0.02 -0.25 0.18 -0.04 1.79 1.66 1xmwA2 LYS 152 HG2 -0.01 0.01 0.16 -0.04 1.46 1.58 1xmwA2 LYS 152 HG3 -0.02 0.10 0.05 -0.04 1.46 1.55 1xmwA2 LYS 152 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.65 1xmwA2 LYS 152 HD3 -0.01 0.03 0.03 -0.04 1.68 1.68 1xmwA2 LYS 152 HE2 -0.02 0.04 0.00 -0.04 2.99 2.97 1xmwA2 LYS 152 HE3 -0.02 -0.10 -0.03 -0.04 2.99 2.79 1xmwA2 ARG 153 H -0.02 0.25 0.10 -0.55 8.46 8.23 1xmwA2 ARG 153 HA -0.25 0.20 0.58 -0.75 4.34 4.12 1xmwA2 ARG 153 HB2 0.27 0.03 0.02 -0.04 1.90 2.17 1xmwA2 ARG 153 HB3 0.06 0.03 -0.10 -0.04 1.80 1.76 1xmwA2 ARG 153 HG2 0.03 -0.00 0.04 -0.04 1.67 1.69 1xmwA2 ARG 153 HG3 0.06 0.04 -0.20 -0.04 1.67 1.52 1xmwA2 ARG 153 HD2 0.07 0.02 -0.08 -0.04 3.22 3.19 1xmwA2 ARG 153 HD3 0.12 0.03 -0.07 -0.04 3.22 3.25 1xmwA2 ILE 154 H -0.01 0.07 -0.03 -0.55 8.25 7.73 1xmwA2 ILE 154 HA 0.03 0.09 0.44 -0.75 4.18 3.99 1xmwA2 ILE 154 HB 0.00 -0.06 0.12 -0.04 1.89 1.92 1xmwA2 ILE 154 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 1xmwA2 ILE 154 HG13 0.02 0.04 0.08 -0.04 1.21 1.31 1xmwA2 ILE 154 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 1xmwA2 ILE 154 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 1xmwA2 GLU 155 H -0.05 0.07 -0.82 -0.55 8.60 7.26 1xmwA2 GLU 155 HA -0.02 0.13 0.46 -0.75 4.29 4.10 1xmwA2 GLU 155 HB2 -0.04 -0.13 -0.03 -0.04 2.09 1.84 1xmwA2 GLU 155 HB3 -0.07 0.09 -0.11 -0.04 1.99 1.86 1xmwA2 GLU 155 HG2 -0.04 0.05 0.10 -0.04 2.34 2.41 1xmwA2 GLU 155 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.29 1xmwA2 ASP 156 H -0.00 0.13 -0.71 -0.55 8.40 7.27 1xmwA2 ASP 156 HA 0.06 -0.01 0.25 -0.75 4.63 4.18 1xmwA2 ASP 156 HB2 -0.01 0.14 -0.42 -0.04 2.71 2.38 1xmwA2 ASP 156 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.83 1xmwA2 PRO 157 HA -0.10 0.09 0.41 -0.51 4.44 4.33 1xmwA2 PRO 157 HB2 -0.29 -0.04 -0.07 -0.04 2.28 1.84 1xmwA2 PRO 157 HB3 -0.22 0.08 -0.03 -0.04 2.02 1.81 1xmwA2 PRO 157 HG2 -1.56 -0.04 0.08 -0.04 2.03 0.47 1xmwA2 PRO 157 HG3 -0.62 0.10 0.02 -0.04 2.03 1.49 1xmwA2 PRO 157 HD2 -0.15 0.09 0.17 -0.04 3.68 3.75 1xmwA2 PRO 157 HD3 -0.18 -0.03 -0.18 -0.04 3.65 3.22 1xmwA2 ARG 158 H -0.06 0.18 0.22 -0.55 8.46 8.24 1xmwA2 ARG 158 HA -0.02 0.26 0.79 -0.75 4.34 4.61 1xmwA2 ARG 158 HB2 -0.30 0.04 -0.18 -0.04 1.90 1.42 1xmwA2 ARG 158 HB3 -0.22 -0.01 0.20 -0.04 1.80 1.74 1xmwA2 ARG 158 HG2 -0.28 0.06 -0.05 -0.04 1.67 1.36 1xmwA2 ARG 158 HG3 -1.20 -0.06 0.14 -0.04 1.67 0.51 1xmwA2 ARG 158 HD2 -0.77 -0.01 -0.02 -0.04 3.22 2.38 1xmwA2 ARG 158 HD3 -0.50 0.03 0.02 -0.04 3.22 2.73 1xmwA2 GLY 159 H 0.03 0.42 0.37 -0.55 8.43 8.71 1xmwA2 GLY 159 HA2 -0.05 0.05 0.37 -0.51 4.01 3.87 1xmwA2 GLY 159 HA3 0.03 0.13 0.55 -0.51 4.01 4.21 1xmwA2 MET 160 H -0.19 0.28 0.20 -0.55 8.47 8.21 1xmwA2 MET 160 HA -0.81 0.23 1.21 -0.75 4.52 4.40 1xmwA2 MET 160 HB2 -0.13 -0.05 0.02 -0.04 2.15 1.95 1xmwA2 MET 160 HB3 -0.16 0.06 -0.05 -0.04 2.03 1.84 1xmwA2 MET 160 HG2 -0.03 0.04 -0.10 -0.04 2.63 2.49 1xmwA2 MET 160 HG3 -0.12 0.01 -0.61 -0.04 2.56 1.80 1xmwA2 MET 160 HE3 -0.02 0.01 -0.13 -0.04 2.10 1.92 1xmwA2 TYR 161 H -0.43 0.74 0.34 -0.55 8.29 8.39 1xmwA2 TYR 161 HA 0.05 0.18 1.05 -0.75 4.56 5.09 1xmwA2 TYR 161 HB2 0.07 -0.06 -0.01 -0.04 3.06 3.02 1xmwA2 TYR 161 HB3 0.04 0.01 -0.09 -0.04 2.98 2.90 1xmwA2 TYR 161 HD2 0.07 0.04 -0.16 -0.04 7.15 7.06 1xmwA2 TYR 161 HE2 0.08 0.09 -0.19 -0.04 6.85 6.79 1xmwA2 GLN 162 H 0.11 0.48 0.30 -0.55 8.47 8.81 1xmwA2 GLN 162 HA 0.12 0.09 1.06 -0.75 4.36 4.88 1xmwA2 GLN 162 HB2 0.04 -0.05 0.06 -0.04 2.15 2.16 1xmwA2 GLN 162 HB3 0.06 -0.02 0.12 -0.04 2.02 2.14 1xmwA2 GLN 162 HG2 0.06 0.07 -0.16 -0.04 2.40 2.33 1xmwA2 GLN 162 HG3 0.07 0.17 -0.04 -0.04 2.39 2.55 1xmwA2 GLN 162 HE21 0.04 -0.00 -0.09 -0.04 6.97 6.87 1xmwA2 GLN 162 HE22 0.02 -0.00 -0.08 -0.04 7.69 7.59 1xmwA2 CYS 163 H 0.16 0.64 0.43 -0.55 8.50 9.17 1xmwA2 CYS 163 HA 0.08 0.15 0.83 -0.75 4.58 4.88 1xmwA2 CYS 163 HB2 0.09 -0.00 -0.03 -0.04 2.97 2.98 1xmwA2 CYS 163 HB3 0.13 -0.01 0.09 -0.04 2.97 3.14 1xmwA2 GLY 164 H 0.04 0.23 0.06 -0.55 8.43 8.22 1xmwA2 GLY 164 HA2 0.05 0.11 0.80 -0.51 4.01 4.46 1xmwA2 GLY 164 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1xmwA2 GLU 165 H 0.04 0.15 0.11 -0.55 8.60 8.36 1xmwA2 GLU 165 HA 0.02 0.21 0.79 -0.75 4.29 4.57 1xmwA2 GLU 165 HB2 0.06 -0.04 -0.41 -0.04 2.09 1.66 1xmwA2 GLU 165 HB3 0.04 -0.29 0.06 -0.04 1.99 1.75 1xmwA2 GLU 165 HG2 0.05 -0.08 -0.65 -0.04 2.34 1.62 1xmwA2 GLU 165 HG3 0.09 0.20 0.01 -0.04 2.34 2.60 1xmwA2 ASN 166 H 0.02 0.06 0.17 -0.55 8.53 8.22 1xmwA2 ASN 166 HA 0.01 0.25 0.87 -0.75 4.76 5.14 1xmwA2 ASN 166 HB2 0.01 0.02 -0.04 -0.04 2.88 2.83 1xmwA2 ASN 166 HB3 0.01 -0.02 0.07 -0.04 2.79 2.81 1xmwA2 ASN 166 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.94 1xmwA2 ASN 166 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1xmwA2 ALA 167 H 0.02 -0.07 0.18 -0.55 8.40 7.98 1xmwA2 ALA 167 HA 0.01 0.23 0.84 -0.75 4.34 4.66 1xmwA2 ALA 167 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1xmwA2 LYS 168 H 0.03 -0.11 -0.09 -0.55 8.42 7.70 1xmwA2 LYS 168 HA 0.04 0.05 0.45 -0.75 4.32 4.10 1xmwA2 LYS 168 HB2 0.04 0.22 -0.14 -0.04 1.87 1.94 1xmwA2 LYS 168 HB3 0.06 -0.03 -0.03 -0.04 1.79 1.75 1xmwA2 LYS 168 HG2 0.08 -0.03 -0.03 -0.04 1.46 1.45 1xmwA2 LYS 168 HG3 0.09 0.19 -0.23 -0.04 1.46 1.47 1xmwA2 LYS 168 HD2 0.04 -0.04 0.10 -0.04 1.69 1.74 1xmwA2 LYS 168 HD3 0.03 0.06 0.12 -0.04 1.68 1.85 1xmwA2 LYS 168 HE2 0.03 -0.00 0.03 -0.04 2.99 3.01 1xmwA2 LYS 168 HE3 0.03 -0.01 0.08 -0.04 2.99 3.05 1xmwA2 SER 169 H 0.05 0.13 0.07 -0.55 8.46 8.16 1xmwA2 SER 169 HA 0.09 -0.02 0.49 -0.75 4.49 4.29 1xmwA2 SER 169 HB2 0.04 -0.03 0.14 -0.04 3.95 4.06 1xmwA2 SER 169 HB3 0.04 0.04 -0.01 -0.04 3.93 3.96 1xmwA2 PHE 170 H 0.19 0.20 0.23 -0.55 8.34 8.41 1xmwA2 PHE 170 HA 0.06 0.27 0.94 -0.75 4.62 5.14 1xmwA2 PHE 170 HB2 0.01 0.23 0.02 -0.04 3.15 3.36 1xmwA2 PHE 170 HB3 0.01 -0.25 0.21 -0.04 3.06 2.98 1xmwA2 PHE 170 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.07 1xmwA2 PHE 170 HE2 -0.11 -0.02 -0.08 -0.04 7.38 7.12 1xmwA2 PHE 170 HZ -1.39 -0.04 -0.03 -0.04 7.32 5.82 1xmwA2 THR 171 H -0.60 0.34 0.19 -0.55 8.28 7.66 1xmwA2 THR 171 HA 0.11 0.12 1.03 -0.75 4.39 4.89 1xmwA2 THR 171 HB -0.09 0.04 0.07 -0.04 4.32 4.30 1xmwA2 THR 171 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.02 1xmwA2 LEU 172 H 0.13 0.48 0.23 -0.55 8.37 8.66 1xmwA2 LEU 172 HA 0.14 0.01 1.11 -0.75 4.35 4.86 1xmwA2 LEU 172 HB2 0.42 0.07 -0.14 -0.04 1.64 1.96 1xmwA2 LEU 172 HB3 0.30 -0.01 0.02 -0.04 1.64 1.91 1xmwA2 LEU 172 HG 0.28 0.23 -0.14 -0.04 1.64 1.97 1xmwA2 LEU 172 HD13 0.18 -0.00 -0.06 -0.04 0.93 1.01 1xmwA2 LEU 172 HD23 0.42 -0.05 -0.27 -0.04 0.89 0.95 1xmwA2 GLN 173 H 0.05 1.12 0.45 -0.55 8.47 9.54 1xmwA2 GLN 173 HA -0.25 0.11 1.17 -0.75 4.36 4.64 1xmwA2 GLN 173 HB2 -0.06 -0.08 -0.04 -0.04 2.15 1.94 1xmwA2 GLN 173 HB3 -0.09 0.13 0.10 -0.04 2.02 2.12 1xmwA2 GLN 173 HG2 0.09 -0.07 -0.33 -0.04 2.40 2.06 1xmwA2 GLN 173 HG3 0.00 0.08 -0.09 -0.04 2.39 2.34 1xmwA2 GLN 173 HE21 0.25 0.02 -0.14 -0.04 6.97 7.06 1xmwA2 GLN 173 HE22 0.20 0.23 -0.04 -0.04 7.69 8.03 1xmwA2 VAL 174 H -0.04 0.98 0.48 -0.55 8.24 9.12 1xmwA2 VAL 174 HA 0.35 0.01 1.04 -0.75 4.13 4.77 1xmwA2 VAL 174 HB 0.42 0.03 0.02 -0.04 2.12 2.54 1xmwA2 VAL 174 HG13 0.25 -0.09 -0.16 -0.04 0.97 0.94 1xmwA2 VAL 174 HG23 0.49 -0.00 -0.05 -0.04 0.95 1.34 1xmwA2 TYR 175 H 0.31 0.36 0.18 -0.55 8.29 8.60 1xmwA2 TYR 175 HA 0.13 0.11 0.87 -0.75 4.56 4.91 1xmwA2 TYR 175 HB2 0.08 -0.08 -0.35 -0.04 3.06 2.68 1xmwA2 TYR 175 HB3 0.05 0.02 0.09 -0.04 2.98 3.10 1xmwA2 TYR 175 HD2 0.04 0.00 -0.35 -0.04 7.15 6.81 1xmwA2 TYR 175 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 1xmwA2 TYR 176 H 0.28 0.44 0.06 -0.55 8.29 8.53 1xmwA2 TYR 176 HA 0.02 0.05 0.74 -0.75 4.56 4.61 1xmwA2 TYR 176 HB2 -0.04 0.14 0.11 -0.04 3.06 3.23 1xmwA2 TYR 176 HB3 -0.03 -0.07 0.07 -0.04 2.98 2.91 1xmwA2 TYR 176 HD2 -0.05 -0.00 -0.02 -0.04 7.15 7.03 1xmwA2 TYR 176 HE2 -0.16 -0.06 -0.07 -0.04 6.85 6.52 1xmwA2 ARG 177 H 0.04 0.51 0.29 -0.55 8.46 8.74 1xmwA2 ARG 177 HA 0.12 0.16 0.85 -0.75 4.34 4.71 1xmwA2 ARG 177 HB2 0.10 -0.01 -0.10 -0.04 1.90 1.86 1xmwA2 ARG 177 HB3 0.03 -0.12 0.32 -0.04 1.80 1.99 1xmwA2 ARG 177 HG2 0.23 0.06 -0.04 -0.04 1.67 1.88 1xmwA2 ARG 177 HG3 0.03 -0.07 -0.04 -0.04 1.67 1.55 1xmwA2 ARG 177 HD2 0.02 -0.04 0.06 -0.04 3.22 3.22 1xmwA2 ARG 177 HD3 0.05 0.04 0.09 -0.04 3.22 3.36 1xmwA2 MET 178 H 0.09 0.10 -0.22 -0.55 8.47 7.89 1xmwA2 MET 178 HA 0.04 0.20 0.65 -0.75 4.52 4.66 1xmwA2 MET 178 HB2 0.04 -0.02 -0.07 -0.04 2.15 2.06 1xmwA2 MET 178 HB3 0.06 0.01 0.02 -0.04 2.03 2.08 1xmwA2 MET 178 HG2 0.03 0.02 0.00 -0.04 2.63 2.65 1xmwA2 MET 178 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 1xmwA2 MET 178 HE3 0.02 0.00 -0.03 -0.04 2.10 2.06